37542
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
8
8
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
6
6
7
8
8
9
9
9
10
10
10
11
11
12
12
13
14
14
15
16
12
13
11
24
10
25
14
27
17
7
13
15
16
15
16
17
28
29
11
12
19
13
18
14
20
21
22
23
26
17
1
1
1
1
1
1
1
1
2
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
10
3
11
12
19
1
1
11
2
13
10
18
2
1
12
1
10
14
20
1
1
13
1
6
11
21
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
1.3923
1.888
3.8653
1.8679
-3.4406
-0.4685
-1.1659
-2.535
-4.8037
3.0429
1.7292
2.5982
0.9865
2.2793
-1.2891
-2.4105
-3.5364
1.2085
3.6063
3.3275
1.2555
1.4649
3.1592
2.3976
4.6769
-0.9386
1.0881
-4.939
-5.6339
-0.5531
2.3434
1.0931
-3.2215
-1.854
0.7913
-0.3029
1.5008
-0.0596
0.2641
0.969
-0.9473
0.7451
-2.1586
1.8588
0.1792
-0.6477
0.4929
0.0262
-1.222
1.4858
-1.9584
-2.4844
2.7451
0.594
2.8423
-2.9182
0.9174
-0.5992
-1.0023
1.0678
-0.3151
-0.2838
0.5635
-0.4022
-0.0614
-0.3852
0.2197
0.5061
0.7805
-0.3074
-0.5279
0.5578
-0.5931
-0.0652
0.2482
1.6194
1.4128
-1.0779
-1.2913
1.2612
1.1201
0.3436
-0.5101
-0.8722
-0.7795
-0.0201
0.4412
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000092A600000008
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
32.7102
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
68.738
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 18341048613932473801
10616163 171 18335707203577530555
10618630 7 18260550021909764975
11067466 332 18408892858043279796
12251169 10 18131068264057889829
12500047 106 18261946341616414597
12506688 2 18339645525289294274
12932764 1 17917418835143900437
13296908 3 18336826390254810637
13533116 47 18271526412694720947
14252887 29 18260838119863124979
14350558 41 18260553307327605423
15375358 24 18187642544090999907
15375462 189 18272928319319937182
15375462 6 18409727352613598861
16945 1 18270381880665886116
17804303 29 18194125122772125687
17834074 16 18409730638495610779
19049666 15 18267013960364442537
19107657 46 18335703887968227535
20281407 28 18335708247401834761
20442098 301 18342451552067642823
20645477 70 18342170030009712159
21501502 16 18338517417616228552
21730867 7 18342459261433290034
23184049 29 18191861215366453098
23557571 272 17385435497158448789
23559900 14 18334852779826065316
2871803 45 18334294257889064983
31174 14 18343860026388814865
33824 294 18410853295486113987
474229 33 18335983181443943002
5902787 121 17973715879686806194
7364860 26 18412824651442228710
81228 2 17968099681777240813
9709674 26 18335140856341868843
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
300.58
7.02
2.49
0.85
5.46
1.27
0.04
1.37
0.82
-1.33
0.17
-0.29
-0.14
0.69
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
633.235
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
169.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
8
37
28
32
15
52
24
53
47
27
11
23
38
58
31
16
51
13
5
25
7
54
48
20
33
60
1
39
21
55
6
26
12
34
40
59
4
19
56
3
49
14
35
18
46
43
9
50
22
57
2
45
17
30
10
44
41
36
42
29
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.54
14 0.28
15 0.04
16 0.43
17 0.72
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.37
29 0.37
3 -0.68
4 -0.68
5 -0.57
6 0.31
7 -0.71
8 -0.57
9 -0.8
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 donor
3 6 8 15 cation
3 7 8 16 cation
5 1 10 11 12 13 rings
5 6 7 8 15 16 rings
17
4
4
0
0
0
0
0
1
2